tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate

C22H39F3N4O5 — CID 87927898

IUPACtert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN.CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3.C10H20N2O2/c1-11(2,3)20-10(19)17-6-4-5-8(17)7-16-9(18)12(13,14)15;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3,(H,16,18);8H,4-7,11H2,1-3H3/t8-;/m1./s1
InChIKeyGEZDGBGXWUXHLB-DDWIOCJRSA-N
MW496.57 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 87927898) has the molecular formula C22H39F3N4O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID87927898
Molecular FormulaC22H39F3N4O5
Molecular Weight496.57 g/mol
Exact Mass496.29
IUPAC Nametert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN.CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3.C10H20N2O2/c1-11(2,3)20-10(19)17-6-4-5-8(17)7-16-9(18)12(13,14)15;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3,(H,16,18);8H,4-7,11H2,1-3H3/t8-;/m1./s1
InChIKeyGEZDGBGXWUXHLB-DDWIOCJRSA-N
XLogP3.41
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate (CID 87927898) is tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN.CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GEZDGBGXWUXHLB-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H19F3N2O3.C10H20N2O2/c1-11(2,3)20-10(19)17-6-4-5-8(17)7-16-9(18)12(13,14)15;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3,(H,16,18);8H,4-7,11H2,1-3H3/t8-;/m1./s1.
What are the key properties of tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87927898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).